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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:50:11 UTC

Update Date

2022-03-07 02:54:38 UTC

HMDB ID

HMDB0035813

Secondary Accession Numbers

HMDB35813

Metabolite Identification

Common Name

7-Methylrosmanol

Description

7-Methylrosmanol belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 7-Methylrosmanol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241208082D          

 26 29  0  0  0  0            999 V2000
   -0.3534    0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534    0.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602    1.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -1.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846    0.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846   -1.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683    0.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846    0.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -0.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970   -2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683    1.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602    2.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    1.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END

HMDB0035813
     RDKit          3D
7-Methylrosmanol
 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.8832    3.2507   -2.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686    1.9248   -1.6545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599    1.7687   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274    0.7936   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    1.0125   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    0.3082   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539    0.5814   -1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326   -0.0383   -2.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2489    0.4246   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935   -0.6639    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318   -1.3734    0.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733   -0.8620    1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940   -1.8379    2.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528   -0.1583    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390   -0.4528    1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692   -1.8242    1.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310   -2.5856    1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817   -1.8399    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -0.5771   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284    0.2616   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259   -1.0151   -1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602    0.1368    0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361    1.5320    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    1.7877    1.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    0.5806    2.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652    0.2938    3.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956    3.4639   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    3.9537   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    3.3363   -3.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283    2.7855   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    1.7615   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808    1.7418   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720   -0.7729   -2.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403   -0.7237   -2.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    0.6565   -3.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    1.1342   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527   -0.5989   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9557    0.7271    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337   -2.0773    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185   -2.4012    2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -2.4947    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -1.8567    2.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242   -3.3392    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306   -3.2483    1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457   -2.4455   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2669   -1.5285    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328    1.1724   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297    0.5728    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973   -0.3142   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304   -1.9856   -1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576   -1.1112   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373   -0.2841   -2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091    0.2033    1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    2.2446    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 23  3  1  0
 14  4  1  0
 22 15  1  0
 25 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 13 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
M  END


  Mrv0541 02241208082D          

 26 29  0  0  0  0            999 V2000
   -0.3534    0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534    0.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602    1.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -1.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846    0.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846   -1.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683    0.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846    0.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -0.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970   -2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683    1.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602    2.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    1.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035813

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C2OC(=O)C3(CCCC(C)(C)C23)C2=C(O)C(O)=C(C=C12)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18,22-23H,6-8H2,1-5H3

> <INCHI_KEY>
XNPVHIQPSAZTLC-UHFFFAOYSA-N

> <FORMULA>
C21H28O5

> <MOLECULAR_WEIGHT>
360.444

> <EXACT_MASS>
360.193674006

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.86845327988492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dihydroxy-8-methoxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
4.221470768999999

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.849976639893882

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.178559332771945

> <JCHEM_PKA_STRONGEST_BASIC>
-4.172452713471289

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
97.4648

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-5-isopropyl-8-methoxy-11,11-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035813
     RDKit          3D
7-Methylrosmanol
 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.8832    3.2507   -2.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686    1.9248   -1.6545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599    1.7687   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274    0.7936   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    1.0125   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    0.3082   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539    0.5814   -1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326   -0.0383   -2.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2489    0.4246   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935   -0.6639    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318   -1.3734    0.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733   -0.8620    1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940   -1.8379    2.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528   -0.1583    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390   -0.4528    1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692   -1.8242    1.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310   -2.5856    1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817   -1.8399    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -0.5771   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284    0.2616   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259   -1.0151   -1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602    0.1368    0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361    1.5320    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    1.7877    1.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    0.5806    2.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652    0.2938    3.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956    3.4639   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    3.9537   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    3.3363   -3.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283    2.7855   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    1.7615   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808    1.7418   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720   -0.7729   -2.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403   -0.7237   -2.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    0.6565   -3.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    1.1342   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527   -0.5989   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9557    0.7271    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337   -2.0773    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185   -2.4012    2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -2.4947    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -1.8567    2.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242   -3.3392    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306   -3.2483    1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457   -2.4455   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2669   -1.5285    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328    1.1724   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297    0.5728    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973   -0.3142   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304   -1.9856   -1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576   -1.1112   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373   -0.2841   -2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091    0.2033    1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    2.2446    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 23  3  1  0
 14  4  1  0
 22 15  1  0
 25 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 13 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.660   1.827   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.660   0.287   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.672  -0.482   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.002   0.287   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.002   1.827   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.672   2.595   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.994  -0.482   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.994  -2.025   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.660  -2.798   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.672  -2.025   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.331   0.287   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.671  -0.482   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.671  -2.025   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.331  -2.798   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.994   1.057   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.331   1.827   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.660  -1.258   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.002  -2.798   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.101  -4.134   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.561  -4.134   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.994   2.595   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.672   4.134   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.336   2.595   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.671   1.827   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.336   4.134   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.336  -2.030   0.000  0.00  0.00           C+0
CONECT    1    2    6   21                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    1    5   22                                                  
CONECT    7    2    8   11   15                                             
CONECT    8    7    9   14                                                  
CONECT    9    8   10   17                                                  
CONECT   10    3    9   18                                                  
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    8   13   19   20                                             
CONECT   15    7   16   17                                                  
CONECT   16   15                                                            
CONECT   17    9   15                                                       
CONECT   18   10   26                                                       
CONECT   19   14                                                            
CONECT   20   14                                                            
CONECT   21    1                                                            
CONECT   22    6                                                            
CONECT   23    5   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   18                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0035813
HETATM    1  C1  UNL     1      -0.883   3.251  -2.147  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.069   1.925  -1.654  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.660   1.769  -0.391  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.427   0.794  -0.119  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.605   1.013  -0.770  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.734   0.308  -0.453  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.054   0.581  -1.058  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.133  -0.038  -2.448  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.249   0.425  -0.198  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.694  -0.664   0.559  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.832  -1.373   0.863  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.473  -0.862   1.192  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.494  -1.838   2.191  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.353  -0.158   0.867  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.939  -0.453   1.480  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.269  -1.824   1.855  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.331  -2.586   1.164  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.382  -1.840   0.460  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.851  -0.577  -0.227  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.128   0.262  -0.562  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.226  -1.015  -1.486  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.160   0.137   0.800  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.736   1.532   0.650  1.00  0.00           C  
HETATM   24  O4  UNL     1      -1.143   1.788   1.920  1.00  0.00           O  
HETATM   25  C21 UNL     1      -0.972   0.581   2.610  1.00  0.00           C  
HETATM   26  O5  UNL     1      -0.865   0.294   3.800  1.00  0.00           O  
HETATM   27  H1  UNL     1       0.196   3.464  -2.075  1.00  0.00           H  
HETATM   28  H2  UNL     1      -1.430   3.954  -1.459  1.00  0.00           H  
HETATM   29  H3  UNL     1      -1.278   3.336  -3.165  1.00  0.00           H  
HETATM   30  H4  UNL     1      -0.228   2.785  -0.066  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.713   1.761  -1.567  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.981   1.742  -1.354  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.272  -0.773  -2.590  1.00  0.00           H  
HETATM   34  H8  UNL     1       5.040  -0.724  -2.450  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.130   0.656  -3.292  1.00  0.00           H  
HETATM   36  H10 UNL     1       6.045   1.134  -0.578  1.00  0.00           H  
HETATM   37  H11 UNL     1       5.653  -0.599  -0.217  1.00  0.00           H  
HETATM   38  H12 UNL     1       4.956   0.727   0.854  1.00  0.00           H  
HETATM   39  H13 UNL     1       3.834  -2.077   1.548  1.00  0.00           H  
HETATM   40  H14 UNL     1       2.218  -2.401   2.518  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.375  -2.495   1.741  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.444  -1.857   2.976  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.924  -3.339   0.420  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.831  -3.248   1.905  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.846  -2.445  -0.356  1.00  0.00           H  
HETATM   46  H20 UNL     1      -4.267  -1.529   1.092  1.00  0.00           H  
HETATM   47  H21 UNL     1      -3.733   1.172  -1.019  1.00  0.00           H  
HETATM   48  H22 UNL     1      -4.530   0.573   0.441  1.00  0.00           H  
HETATM   49  H23 UNL     1      -4.797  -0.314  -1.176  1.00  0.00           H  
HETATM   50  H24 UNL     1      -2.630  -1.986  -1.874  1.00  0.00           H  
HETATM   51  H25 UNL     1      -1.158  -1.111  -1.554  1.00  0.00           H  
HETATM   52  H26 UNL     1      -2.537  -0.284  -2.300  1.00  0.00           H  
HETATM   53  H27 UNL     1      -2.909   0.203   1.663  1.00  0.00           H  
HETATM   54  H28 UNL     1      -2.552   2.245   0.517  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4   23   30
CONECT    4    5    5   14
CONECT    5    6   31
CONECT    6    7   10   10
CONECT    7    8    9   32
CONECT    8   33   34   35
CONECT    9   36   37   38
CONECT   10   11   12
CONECT   11   39
CONECT   12   13   14   14
CONECT   13   40
CONECT   14   15
CONECT   15   16   22   25
CONECT   16   17   41   42
CONECT   17   18   43   44
CONECT   18   19   45   46
CONECT   19   20   21   22
CONECT   20   47   48   49
CONECT   21   50   51   52
CONECT   22   23   53
CONECT   23   24   54
CONECT   24   25
CONECT   25   26   26
END

HMDB0035813
     RDKit          3D
7-Methylrosmanol
 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.8832    3.2507   -2.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686    1.9248   -1.6545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599    1.7687   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274    0.7936   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    1.0125   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    0.3082   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539    0.5814   -1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326   -0.0383   -2.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2489    0.4246   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935   -0.6639    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318   -1.3734    0.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733   -0.8620    1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940   -1.8379    2.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528   -0.1583    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390   -0.4528    1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692   -1.8242    1.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310   -2.5856    1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817   -1.8399    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -0.5771   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284    0.2616   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259   -1.0151   -1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602    0.1368    0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361    1.5320    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    1.7877    1.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    0.5806    2.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652    0.2938    3.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956    3.4639   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    3.9537   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    3.3363   -3.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283    2.7855   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    1.7615   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808    1.7418   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720   -0.7729   -2.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403   -0.7237   -2.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    0.6565   -3.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    1.1342   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527   -0.5989   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9557    0.7271    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337   -2.0773    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185   -2.4012    2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -2.4947    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -1.8567    2.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242   -3.3392    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306   -3.2483    1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457   -2.4455   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2669   -1.5285    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328    1.1724   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297    0.5728    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973   -0.3142   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304   -1.9856   -1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576   -1.1112   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373   -0.2841   -2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091    0.2033    1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    2.2446    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 23  3  1  0
 14  4  1  0
 22 15  1  0
 25 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 13 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Methoxyrosmanol	HMDB
7alpha-Methoxyrosmanol	MeSH
7-beta-Methoxyrosmanol	MeSH

Chemical Formula

C₂₁H₂₈O₅

Average Molecular Weight

360.444

Monoisotopic Molecular Weight

360.193674006

IUPAC Name

3,4-dihydroxy-8-methoxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one

Traditional Name

3,4-dihydroxy-5-isopropyl-8-methoxy-11,11-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one

CAS Registry Number

113085-62-4

SMILES

COC1C2OC(=O)C3(CCCC(C)(C)C23)C2=C(O)C(O)=C(C=C12)C(C)C

InChI Identifier

InChI=1S/C21H28O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18,22-23H,6-8H2,1-5H3

InChI Key

XNPVHIQPSAZTLC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.073 g/L	ALOGPS
logP	3.84	ALOGPS
logP	4.22	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.18	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	97.46 m³·mol⁻¹	ChemAxon
Polarizability	38.87 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	185.003	31661259
DarkChem	[M-H]-	178.189	31661259
DeepCCS	[M-2H]-	226.049	30932474
DeepCCS	[M+Na]+	201.351	30932474
AllCCS	[M+H]+	185.4	32859911
AllCCS	[M+H-H2O]+	182.6	32859911
AllCCS	[M+NH4]+	187.9	32859911
AllCCS	[M+Na]+	188.6	32859911
AllCCS	[M-H]-	194.1	32859911
AllCCS	[M+Na-2H]-	194.4	32859911
AllCCS	[M+HCOO]-	194.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Methylrosmanol	COC1C2OC(=O)C3(CCCC(C)(C)C23)C2=C(O)C(O)=C(C=C12)C(C)C	3778.7	Standard polar	33892256
7-Methylrosmanol	COC1C2OC(=O)C3(CCCC(C)(C)C23)C2=C(O)C(O)=C(C=C12)C(C)C	2775.2	Standard non polar	33892256
7-Methylrosmanol	COC1C2OC(=O)C3(CCCC(C)(C)C23)C2=C(O)C(O)=C(C=C12)C(C)C	2784.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Methylrosmanol,1TMS,isomer #1	COC1C2=CC(C(C)C)=C(O)C(O[Si](C)(C)C)=C2C23CCCC(C)(C)C2C1OC3=O	2749.5	Semi standard non polar	33892256
7-Methylrosmanol,1TMS,isomer #2	COC1C2=CC(C(C)C)=C(O[Si](C)(C)C)C(O)=C2C23CCCC(C)(C)C2C1OC3=O	2745.8	Semi standard non polar	33892256
7-Methylrosmanol,2TMS,isomer #1	COC1C2=CC(C(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C23CCCC(C)(C)C2C1OC3=O	2747.4	Semi standard non polar	33892256
7-Methylrosmanol,1TBDMS,isomer #1	COC1C2=CC(C(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C23CCCC(C)(C)C2C1OC3=O	3001.1	Semi standard non polar	33892256
7-Methylrosmanol,1TBDMS,isomer #2	COC1C2=CC(C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C23CCCC(C)(C)C2C1OC3=O	2996.7	Semi standard non polar	33892256
7-Methylrosmanol,2TBDMS,isomer #1	COC1C2=CC(C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C23CCCC(C)(C)C2C1OC3=O	3190.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Methylrosmanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gb9-3109000000-b81acd39ce84a5d670da	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Methylrosmanol GC-MS (2 TMS) - 70eV, Positive	splash10-0072-1001900000-06c6ced767f9fa52e032	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Methylrosmanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Methylrosmanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylrosmanol 10V, Positive-QTOF	splash10-03di-0009000000-d98aeb0d58e231b9606f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylrosmanol 20V, Positive-QTOF	splash10-03xr-2219000000-db8756084a3f6e7ef6c9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylrosmanol 40V, Positive-QTOF	splash10-00xr-9825000000-346e8f7360f183a4dcbf	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylrosmanol 10V, Negative-QTOF	splash10-0a4i-0009000000-1bcdb62467e5e47e0d79	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylrosmanol 20V, Negative-QTOF	splash10-0a4i-0009000000-40d481caf84bf99b39ec	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylrosmanol 40V, Negative-QTOF	splash10-014m-0796000000-f64eb894c5ada4b23713	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylrosmanol 10V, Negative-QTOF	splash10-0a4i-0009000000-41772d81bf1e3dfb8702	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylrosmanol 20V, Negative-QTOF	splash10-0aor-0009000000-c3b2744df0b3b63f9a6b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylrosmanol 40V, Negative-QTOF	splash10-0a4i-0009000000-ab4633aba66b6004ada4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylrosmanol 10V, Positive-QTOF	splash10-03di-0009000000-2821e5a8b0946c8def9e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylrosmanol 20V, Positive-QTOF	splash10-0400-0009000000-873533b0c9feb05a4059	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylrosmanol 40V, Positive-QTOF	splash10-0292-0958000000-674ca80b101f9de44bdd	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014572

KNApSAcK ID

Not Available

Chemspider ID

8126384

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9950773

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 7-Methylrosmanol (HMDB0035813)

MOL for HMDB0035813 (7-Methylrosmanol)

3D MOL for HMDB0035813 (7-Methylrosmanol)

3D SDF for HMDB0035813 (7-Methylrosmanol)

3D-SDF for HMDB0035813 (7-Methylrosmanol)

PDB for HMDB0035813 (7-Methylrosmanol)

3D PDB for HMDB0035813 (7-Methylrosmanol)

SMILES for HMDB0035813 (7-Methylrosmanol)

INCHI for HMDB0035813 (7-Methylrosmanol)

Structure for HMDB0035813 (7-Methylrosmanol)

3D Structure for HMDB0035813 (7-Methylrosmanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra